REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2fmm_1_A DATA FIRST_RESID 108 DATA SEQUENCE EKPRGFARGL EPERIIGATD SSGELMFLMK WKNSDEADLV PAKEANVKCP DATA SEQUENCE QVVISFYEER LTWHSYPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 108 E HA 0.000 nan 4.350 nan 0.000 0.291 108 E C 0.000 176.591 176.600 -0.015 0.000 1.382 108 E CA 0.000 56.394 56.400 -0.009 0.000 0.976 108 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 109 K N 2.722 123.112 120.400 -0.017 0.000 2.295 109 K HA 0.345 4.664 4.320 -0.001 0.000 0.270 109 K C -2.432 174.149 176.600 -0.032 0.000 1.011 109 K CA -1.317 54.954 56.287 -0.026 0.000 0.953 109 K CB 0.115 32.599 32.500 -0.027 0.000 0.956 109 K HN -0.167 nan 8.250 nan 0.000 0.477 110 P HA 0.070 nan 4.420 nan 0.000 0.267 110 P C -0.830 176.429 177.300 -0.069 0.000 1.200 110 P CA 0.151 63.216 63.100 -0.057 0.000 0.772 110 P CB 0.631 32.283 31.700 -0.080 0.000 0.855 111 R N 1.105 121.572 120.500 -0.054 0.000 2.795 111 R HA 0.631 4.970 4.340 -0.001 0.000 0.275 111 R C 0.492 176.772 176.300 -0.033 0.000 0.981 111 R CA -0.460 55.616 56.100 -0.040 0.000 0.917 111 R CB 1.820 32.124 30.300 0.007 0.000 1.202 111 R HN 0.723 nan 8.270 nan 0.000 0.469 112 G N 1.253 110.052 108.800 -0.002 0.000 2.566 112 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.280 112 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.280 112 G C 0.444 175.201 174.900 -0.239 0.000 1.225 112 G CA 0.529 45.692 45.100 0.104 0.000 0.966 112 G HN 0.555 nan 8.290 nan 0.000 0.560 113 F N 1.733 121.691 119.950 0.013 0.000 2.307 113 F HA 0.112 4.638 4.527 -0.001 0.000 0.301 113 F C 3.018 178.694 175.800 -0.207 0.000 1.076 113 F CA 1.932 59.862 58.000 -0.117 0.000 1.383 113 F CB -0.339 38.718 39.000 0.096 0.000 1.055 113 F HN 0.578 nan 8.300 nan 0.000 0.526 114 A N 0.009 122.825 122.820 -0.006 0.000 2.172 114 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 114 A C 2.119 179.617 177.584 -0.142 0.000 1.154 114 A CA 0.820 52.829 52.037 -0.046 0.000 0.701 114 A CB -0.584 18.404 19.000 -0.020 0.000 0.789 114 A HN 0.342 nan 8.150 nan 0.000 0.465 115 R N -1.081 119.243 120.500 -0.294 0.000 2.307 115 R HA 0.128 4.468 4.340 -0.001 0.000 0.199 115 R C 1.312 177.434 176.300 -0.296 0.000 1.000 115 R CA 0.502 56.403 56.100 -0.332 0.000 1.023 115 R CB -0.224 29.769 30.300 -0.512 0.000 0.908 115 R HN 0.634 nan 8.270 nan 0.000 0.473 116 G N 1.192 109.834 108.800 -0.264 0.000 2.198 116 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.260 116 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.260 116 G C -0.035 174.762 174.900 -0.171 0.000 1.025 116 G CA 0.047 45.053 45.100 -0.157 0.000 0.769 116 G HN 0.166 nan 8.290 nan 0.000 0.507 117 L N -0.696 120.328 121.223 -0.330 0.000 2.352 117 L HA 0.636 4.975 4.340 -0.001 0.000 0.269 117 L C 0.682 177.588 176.870 0.059 0.000 1.034 117 L CA -0.999 53.731 54.840 -0.183 0.000 0.806 117 L CB 1.526 43.406 42.059 -0.297 0.000 1.244 117 L HN 0.261 nan 8.230 nan 0.000 0.447 118 E N 1.899 122.212 120.200 0.188 0.000 2.249 118 E HA 0.294 4.643 4.350 -0.001 0.000 0.280 118 E C -2.401 174.401 176.600 0.338 0.000 1.016 118 E CA -1.883 54.666 56.400 0.248 0.000 0.830 118 E CB 1.456 31.239 29.700 0.137 0.000 1.081 118 E HN 0.229 nan 8.360 nan 0.000 0.395 119 P HA -0.004 nan 4.420 nan 0.000 0.268 119 P C -0.450 176.798 177.300 -0.086 0.000 1.205 119 P CA 0.341 63.379 63.100 -0.104 0.000 0.771 119 P CB 0.919 32.515 31.700 -0.173 0.000 0.858 120 E N 2.876 122.969 120.200 -0.178 0.000 2.207 120 E HA 0.102 4.452 4.350 -0.001 0.000 0.197 120 E C 0.267 176.776 176.600 -0.151 0.000 0.914 120 E CA 0.062 56.396 56.400 -0.110 0.000 0.914 120 E CB 0.490 30.146 29.700 -0.073 0.000 0.893 120 E HN 0.244 nan 8.360 nan 0.000 0.479 121 R N 0.132 120.493 120.500 -0.232 0.000 2.644 121 R HA 0.319 4.659 4.340 -0.001 0.000 0.257 121 R C -1.920 174.193 176.300 -0.312 0.000 1.082 121 R CA -0.430 55.539 56.100 -0.219 0.000 0.927 121 R CB 0.765 30.987 30.300 -0.130 0.000 1.258 121 R HN 0.018 nan 8.270 nan 0.000 0.459 122 I N 6.042 126.399 120.570 -0.356 0.000 2.395 122 I HA 0.191 4.360 4.170 -0.001 0.000 0.289 122 I C 1.196 177.132 176.117 -0.301 0.000 1.023 122 I CA -0.444 60.542 61.300 -0.523 0.000 1.350 122 I CB 1.333 38.724 38.000 -1.015 0.000 1.409 122 I HN 0.640 nan 8.210 nan 0.000 0.507 123 I N 2.433 122.856 120.570 -0.246 0.000 4.082 123 I HA 0.519 4.688 4.170 -0.001 0.000 0.337 123 I C 0.384 176.513 176.117 0.021 0.000 1.352 123 I CA 0.049 61.318 61.300 -0.053 0.000 1.097 123 I CB -0.151 37.814 38.000 -0.059 0.000 1.048 123 I HN 0.573 nan 8.210 nan 0.000 0.393 124 G N 0.786 109.521 108.800 -0.108 0.000 2.547 124 G HA2 0.705 4.665 3.960 -0.001 0.000 0.291 124 G HA3 0.705 4.665 3.960 -0.001 0.000 0.291 124 G C -2.134 172.736 174.900 -0.049 0.000 1.471 124 G CA -0.040 45.074 45.100 0.024 0.000 0.798 124 G HN 0.528 nan 8.290 nan 0.000 0.504 125 A N -0.202 122.696 122.820 0.131 0.000 2.517 125 A HA 1.012 5.331 4.320 -0.001 0.000 0.297 125 A C -0.183 177.466 177.584 0.108 0.000 1.050 125 A CA 0.235 52.363 52.037 0.152 0.000 0.694 125 A CB 1.754 20.965 19.000 0.352 0.000 1.277 125 A HN 2.219 nan 8.150 nan 0.000 0.400 126 T N -1.399 113.175 114.554 0.033 0.000 2.762 126 T HA 0.719 5.069 4.350 -0.001 0.000 0.301 126 T C -1.757 172.936 174.700 -0.011 0.000 1.299 126 T CA -0.791 61.323 62.100 0.023 0.000 1.005 126 T CB 1.816 70.695 68.868 0.019 0.000 1.377 126 T HN 0.407 nan 8.240 nan 0.000 0.504 127 D N 1.505 121.904 120.400 -0.001 0.000 2.278 127 D HA 0.626 5.265 4.640 -0.001 0.000 0.245 127 D C -0.591 175.704 176.300 -0.009 0.000 1.052 127 D CA -0.208 53.785 54.000 -0.011 0.000 0.834 127 D CB 1.891 42.691 40.800 -0.001 0.000 1.194 127 D HN 0.812 nan 8.370 nan 0.000 0.481 128 S N -0.726 114.965 115.700 -0.016 0.000 2.572 128 S HA 0.411 4.880 4.470 -0.001 0.000 0.274 128 S C 0.533 175.126 174.600 -0.011 0.000 1.150 128 S CA -0.069 58.126 58.200 -0.010 0.000 0.944 128 S CB 1.682 64.876 63.200 -0.010 0.000 1.071 128 S HN 0.610 nan 8.310 nan 0.000 0.479 129 S N 1.653 117.349 115.700 -0.006 0.000 2.884 129 S HA -0.165 4.304 4.470 -0.001 0.000 0.274 129 S C 1.657 176.252 174.600 -0.008 0.000 1.308 129 S CA 1.670 59.866 58.200 -0.006 0.000 1.340 129 S CB -2.061 61.136 63.200 -0.006 0.000 1.657 129 S HN 2.939 nan 8.310 nan 0.000 0.699 130 G N 0.187 108.981 108.800 -0.011 0.000 2.151 130 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.156 130 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.156 130 G C -0.507 174.382 174.900 -0.020 0.000 1.017 130 G CA 0.497 45.590 45.100 -0.012 0.000 0.686 130 G HN 1.287 nan 8.290 nan 0.000 0.503 131 E N -0.089 120.094 120.200 -0.029 0.000 2.292 131 E HA 0.593 4.942 4.350 -0.001 0.000 0.272 131 E C -0.485 176.069 176.600 -0.076 0.000 0.881 131 E CA -1.139 55.233 56.400 -0.046 0.000 0.754 131 E CB 1.529 31.204 29.700 -0.042 0.000 1.201 131 E HN 0.282 nan 8.360 nan 0.000 0.425 132 L N 4.806 125.963 121.223 -0.110 0.000 2.410 132 L HA 0.265 4.604 4.340 -0.001 0.000 0.273 132 L C -1.007 175.678 176.870 -0.308 0.000 1.144 132 L CA 0.620 55.344 54.840 -0.192 0.000 0.863 132 L CB 0.457 42.389 42.059 -0.210 0.000 1.140 132 L HN 0.604 nan 8.230 nan 0.000 0.463 133 M N 5.777 125.193 119.600 -0.306 0.000 2.530 133 M HA 0.413 4.892 4.480 -0.001 0.000 0.307 133 M C -0.985 175.117 176.300 -0.329 0.000 1.161 133 M CA -0.192 54.935 55.300 -0.287 0.000 0.903 133 M CB 1.812 34.346 32.600 -0.110 0.000 1.711 133 M HN 0.370 nan 8.290 nan 0.000 0.451 134 F N 1.932 121.808 119.950 -0.122 0.000 2.469 134 F HA 0.486 5.012 4.527 -0.002 0.000 0.332 134 F C -0.083 175.579 175.800 -0.230 0.000 1.103 134 F CA -1.209 56.636 58.000 -0.259 0.000 0.979 134 F CB 1.773 40.566 39.000 -0.345 0.000 1.137 134 F HN 0.333 nan 8.300 nan 0.000 0.463 135 L N 5.072 126.264 121.223 -0.051 0.000 2.268 135 L HA 0.398 4.737 4.340 -0.001 0.000 0.289 135 L C -0.498 176.234 176.870 -0.229 0.000 1.064 135 L CA -0.375 54.406 54.840 -0.098 0.000 0.824 135 L CB 0.534 42.550 42.059 -0.073 0.000 1.202 135 L HN 0.606 nan 8.230 nan 0.000 0.433 136 M N 5.562 124.976 119.600 -0.310 0.000 2.157 136 M HA 0.374 4.853 4.480 -0.001 0.000 0.354 136 M C -0.640 175.242 176.300 -0.698 0.000 1.170 136 M CA -0.087 54.832 55.300 -0.635 0.000 1.060 136 M CB 0.620 32.586 32.600 -1.056 0.000 1.615 136 M HN 0.358 nan 8.290 nan 0.000 0.460 137 K N 4.884 124.946 120.400 -0.564 0.000 2.248 137 K HA 0.255 4.574 4.320 -0.001 0.000 0.281 137 K C -1.816 174.508 176.600 -0.460 0.000 1.054 137 K CA 0.057 56.129 56.287 -0.359 0.000 0.903 137 K CB 0.358 32.738 32.500 -0.200 0.000 1.077 137 K HN 0.779 nan 8.250 nan 0.000 0.474 138 W N 3.405 124.641 121.300 -0.107 0.000 2.448 138 W HA 0.363 5.023 4.660 -0.001 0.000 0.339 138 W C 0.641 177.116 176.519 -0.073 0.000 1.124 138 W CA -0.699 56.580 57.345 -0.110 0.000 1.262 138 W CB 0.650 30.035 29.460 -0.123 0.000 1.251 138 W HN 0.272 nan 8.180 nan 0.000 0.597 139 K N 2.682 123.193 120.400 0.185 0.000 2.382 139 K HA -0.032 4.287 4.320 -0.001 0.000 0.275 139 K C 0.265 176.921 176.600 0.093 0.000 1.009 139 K CA 0.213 56.559 56.287 0.097 0.000 0.970 139 K CB 0.187 32.731 32.500 0.075 0.000 0.934 139 K HN 0.548 nan 8.250 nan 0.000 0.479 140 N N 0.253 118.987 118.700 0.056 0.000 2.782 140 N HA -0.180 4.559 4.740 -0.001 0.000 0.251 140 N C -1.000 174.533 175.510 0.038 0.000 1.101 140 N CA 1.199 54.272 53.050 0.038 0.000 0.764 140 N CB -0.996 37.507 38.487 0.027 0.000 1.122 140 N HN 0.532 nan 8.380 nan 0.000 0.561 141 S N -0.843 114.893 115.700 0.061 0.000 2.546 141 S HA 0.396 4.865 4.470 -0.001 0.000 0.272 141 S C -0.011 174.628 174.600 0.064 0.000 1.140 141 S CA -0.607 57.628 58.200 0.058 0.000 0.920 141 S CB 1.357 64.599 63.200 0.070 0.000 1.083 141 S HN 0.004 nan 8.310 nan 0.000 0.476 142 D N 2.100 122.525 120.400 0.041 0.000 2.323 142 D HA 0.049 4.688 4.640 -0.001 0.000 0.209 142 D C 0.511 176.836 176.300 0.042 0.000 0.973 142 D CA 0.554 54.573 54.000 0.033 0.000 0.874 142 D CB 0.220 41.031 40.800 0.019 0.000 0.930 142 D HN 0.728 nan 8.370 nan 0.000 0.521 143 E N 0.922 121.158 120.200 0.060 0.000 2.052 143 E HA 0.415 4.764 4.350 -0.001 0.000 0.283 143 E C -0.845 175.836 176.600 0.134 0.000 1.071 143 E CA -0.497 55.945 56.400 0.070 0.000 0.851 143 E CB 0.668 30.398 29.700 0.049 0.000 1.066 143 E HN -0.034 nan 8.360 nan 0.000 0.396 144 A N 4.742 127.616 122.820 0.089 0.000 2.293 144 A HA 0.483 4.802 4.320 -0.001 0.000 0.302 144 A C -0.612 177.032 177.584 0.101 0.000 1.119 144 A CA -0.536 51.549 52.037 0.080 0.000 0.823 144 A CB 0.782 19.759 19.000 -0.037 0.000 1.097 144 A HN 0.831 nan 8.150 nan 0.000 0.491 145 D N -0.057 120.433 120.400 0.149 0.000 2.626 145 D HA 0.466 5.106 4.640 -0.001 0.000 0.278 145 D C -0.906 175.453 176.300 0.099 0.000 1.211 145 D CA -0.628 53.451 54.000 0.131 0.000 0.903 145 D CB 0.210 41.106 40.800 0.161 0.000 1.408 145 D HN 0.347 nan 8.370 nan 0.000 0.454 146 L N -0.087 121.186 121.223 0.083 0.000 2.371 146 L HA 0.609 4.948 4.340 -0.001 0.000 0.272 146 L C 0.140 177.081 176.870 0.118 0.000 1.124 146 L CA -0.952 53.928 54.840 0.066 0.000 0.816 146 L CB 1.213 43.295 42.059 0.038 0.000 1.129 146 L HN 0.463 nan 8.230 nan 0.000 0.448 147 V N 0.769 120.754 119.914 0.120 0.000 2.888 147 V HA 0.586 4.705 4.120 -0.001 0.000 0.309 147 V C -2.774 173.394 176.094 0.124 0.000 1.114 147 V CA -2.579 59.846 62.300 0.208 0.000 0.940 147 V CB 1.825 33.860 31.823 0.353 0.000 1.021 147 V HN 0.466 nan 8.190 nan 0.000 0.426 148 P HA 0.322 nan 4.420 nan 0.000 0.271 148 P C 0.796 178.077 177.300 -0.031 0.000 1.216 148 P CA 0.463 63.560 63.100 -0.006 0.000 0.771 148 P CB 1.331 33.041 31.700 0.016 0.000 0.864 149 A N 4.431 127.100 122.820 -0.253 0.000 1.940 149 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 149 A C 2.068 179.657 177.584 0.008 0.000 1.176 149 A CA 1.702 53.562 52.037 -0.294 0.000 0.631 149 A CB -1.062 17.578 19.000 -0.600 0.000 0.814 149 A HN 0.577 nan 8.150 nan 0.000 0.446 150 K N -0.181 120.206 120.400 -0.022 0.000 2.063 150 K HA -0.246 4.073 4.320 -0.001 0.000 0.208 150 K C 2.051 178.659 176.600 0.013 0.000 1.048 150 K CA 1.919 58.210 56.287 0.007 0.000 0.928 150 K CB -0.166 32.328 32.500 -0.010 0.000 0.713 150 K HN 0.666 nan 8.250 nan 0.000 0.442 151 E N -0.396 119.810 120.200 0.011 0.000 2.051 151 E HA -0.125 4.224 4.350 -0.001 0.000 0.189 151 E C 1.817 178.373 176.600 -0.072 0.000 0.979 151 E CA 0.856 57.219 56.400 -0.062 0.000 0.803 151 E CB -0.130 29.536 29.700 -0.056 0.000 0.761 151 E HN 0.411 nan 8.360 nan 0.000 0.451 152 A N 1.347 124.253 122.820 0.143 0.000 1.933 152 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 152 A C 1.907 179.586 177.584 0.158 0.000 1.175 152 A CA 1.596 53.788 52.037 0.259 0.000 0.628 152 A CB -0.697 18.570 19.000 0.445 0.000 0.814 152 A HN 0.281 nan 8.150 nan 0.000 0.444 153 N N 0.156 118.954 118.700 0.164 0.000 2.137 153 N HA -0.137 4.602 4.740 -0.001 0.000 0.190 153 N C 1.625 177.175 175.510 0.067 0.000 1.017 153 N CA 1.744 54.876 53.050 0.136 0.000 0.859 153 N CB -0.484 38.084 38.487 0.135 0.000 1.002 153 N HN 0.328 nan 8.380 nan 0.000 0.428 154 V N 1.002 120.927 119.914 0.018 0.000 2.379 154 V HA -0.064 4.055 4.120 -0.001 0.000 0.243 154 V C 2.034 178.107 176.094 -0.036 0.000 1.035 154 V CA 1.275 63.566 62.300 -0.016 0.000 1.035 154 V CB -0.227 31.568 31.823 -0.047 0.000 0.673 154 V HN 0.248 nan 8.190 nan 0.000 0.457 155 K N 0.339 120.682 120.400 -0.095 0.000 2.167 155 K HA -0.007 4.312 4.320 -0.001 0.000 0.203 155 K C 0.941 177.577 176.600 0.059 0.000 1.052 155 K CA 1.392 57.623 56.287 -0.094 0.000 0.956 155 K CB -0.023 32.230 32.500 -0.413 0.000 0.735 155 K HN 0.670 nan 8.250 nan 0.000 0.451 156 C N -0.511 118.850 119.300 0.101 0.000 3.517 156 C HA 0.373 4.832 4.460 -0.001 0.000 0.202 156 C C -1.695 173.328 174.990 0.055 0.000 1.370 156 C CA -1.914 57.166 59.018 0.104 0.000 1.308 156 C CB 0.519 28.349 27.740 0.150 0.000 1.840 156 C HN 0.097 nan 8.230 nan 0.000 0.525 157 P HA -0.204 nan 4.420 nan 0.000 0.215 157 P C 1.518 178.838 177.300 0.032 0.000 1.153 157 P CA 1.903 65.033 63.100 0.050 0.000 0.853 157 P CB 0.242 31.973 31.700 0.051 0.000 0.788 158 Q N -0.369 119.444 119.800 0.022 0.000 2.167 158 Q HA -0.048 4.291 4.340 -0.001 0.000 0.202 158 Q C 2.387 178.375 176.000 -0.020 0.000 0.970 158 Q CA 0.851 56.660 55.803 0.010 0.000 0.855 158 Q CB -1.311 27.434 28.738 0.011 0.000 0.911 158 Q HN 0.200 nan 8.270 nan 0.000 0.438 159 V N 0.165 120.053 119.914 -0.044 0.000 2.358 159 V HA -0.180 3.939 4.120 -0.001 0.000 0.246 159 V C 2.418 178.404 176.094 -0.181 0.000 1.047 159 V CA 1.169 63.405 62.300 -0.107 0.000 1.035 159 V CB -0.502 31.242 31.823 -0.131 0.000 0.658 159 V HN 0.086 nan 8.190 nan 0.000 0.452 160 V N -0.046 119.757 119.914 -0.185 0.000 2.295 160 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 160 V C 2.197 178.193 176.094 -0.164 0.000 1.049 160 V CA 2.212 64.327 62.300 -0.309 0.000 1.024 160 V CB -0.476 31.287 31.823 -0.100 0.000 0.648 160 V HN 0.431 nan 8.190 nan 0.000 0.447 161 I N 0.075 120.654 120.570 0.015 0.000 2.208 161 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 161 I C 2.740 178.889 176.117 0.053 0.000 1.097 161 I CA 1.889 63.255 61.300 0.110 0.000 1.363 161 I CB -0.487 37.566 38.000 0.087 0.000 1.051 161 I HN 0.354 nan 8.210 nan 0.000 0.413 162 S N 0.760 116.456 115.700 -0.006 0.000 2.370 162 S HA -0.253 4.217 4.470 -0.001 0.000 0.226 162 S C 2.090 176.665 174.600 -0.041 0.000 1.033 162 S CA 1.437 59.625 58.200 -0.021 0.000 1.011 162 S CB -0.496 62.685 63.200 -0.033 0.000 0.852 162 S HN 0.443 nan 8.310 nan 0.000 0.457 163 F N 1.119 120.915 119.950 -0.256 0.000 2.095 163 F HA -0.122 4.404 4.527 -0.002 0.000 0.298 163 F C 1.845 177.522 175.800 -0.205 0.000 1.104 163 F CA 1.835 59.639 58.000 -0.327 0.000 1.232 163 F CB -0.831 37.799 39.000 -0.616 0.000 0.987 163 F HN 0.352 nan 8.300 nan 0.000 0.475 164 Y N 0.041 120.253 120.300 -0.147 0.000 2.133 164 Y HA -0.202 4.348 4.550 -0.000 0.000 0.287 164 Y C 2.723 178.491 175.900 -0.220 0.000 1.134 164 Y CA 1.256 59.230 58.100 -0.210 0.000 1.133 164 Y CB -0.692 37.748 38.460 -0.033 0.000 0.987 164 Y HN 0.128 nan 8.280 nan 0.000 0.502 165 E N 0.559 120.781 120.200 0.036 0.000 2.097 165 E HA -0.230 4.120 4.350 -0.001 0.000 0.196 165 E C 1.533 178.085 176.600 -0.080 0.000 1.000 165 E CA 1.427 57.812 56.400 -0.025 0.000 0.804 165 E CB 0.049 29.751 29.700 0.004 0.000 0.740 165 E HN 0.383 nan 8.360 nan 0.000 0.454 166 E N -0.128 120.008 120.200 -0.106 0.000 2.516 166 E HA -0.075 4.275 4.350 -0.001 0.000 0.199 166 E C 1.147 177.652 176.600 -0.158 0.000 1.069 166 E CA 0.491 56.823 56.400 -0.112 0.000 0.876 166 E CB 0.103 29.741 29.700 -0.103 0.000 0.843 166 E HN 0.265 nan 8.360 nan 0.000 0.530 167 R N 0.006 120.378 120.500 -0.214 0.000 2.476 167 R HA 0.168 4.507 4.340 -0.001 0.000 0.276 167 R C 0.195 176.359 176.300 -0.227 0.000 0.941 167 R CA -0.448 55.511 56.100 -0.234 0.000 1.088 167 R CB 0.451 30.542 30.300 -0.349 0.000 1.216 167 R HN -0.049 nan 8.270 nan 0.000 0.533 168 L N 2.387 123.464 121.223 -0.243 0.000 2.513 168 L HA 0.073 4.413 4.340 -0.001 0.000 0.272 168 L C 0.155 176.729 176.870 -0.494 0.000 1.187 168 L CA 1.012 55.619 54.840 -0.387 0.000 0.895 168 L CB 0.668 42.472 42.059 -0.425 0.000 1.147 168 L HN 0.162 nan 8.230 nan 0.000 0.483 169 T N 0.704 114.900 114.554 -0.598 0.000 2.907 169 T HA 0.680 5.029 4.350 -0.001 0.000 0.290 169 T C -0.941 173.303 174.700 -0.760 0.000 1.066 169 T CA -0.787 60.992 62.100 -0.535 0.000 1.012 169 T CB 0.891 69.617 68.868 -0.237 0.000 1.184 169 T HN 0.511 nan 8.240 nan 0.000 0.522 170 W N -0.147 121.129 121.300 -0.040 0.000 2.761 170 W HA 0.525 5.184 4.660 -0.002 0.000 0.340 170 W C 1.430 177.913 176.519 -0.061 0.000 1.072 170 W CA -0.872 56.432 57.345 -0.070 0.000 1.215 170 W CB 0.957 30.390 29.460 -0.045 0.000 1.420 170 W HN 0.743 nan 8.180 nan 0.000 0.519 171 H N 0.514 119.740 119.070 0.259 0.000 2.357 171 H HA -0.047 4.509 4.556 -0.001 0.000 0.301 171 H C 0.469 175.897 175.328 0.166 0.000 1.082 171 H CA 1.386 57.528 56.048 0.157 0.000 1.342 171 H CB 0.221 30.050 29.762 0.112 0.000 1.389 171 H HN 0.199 nan 8.280 nan 0.000 0.511 172 S N -0.040 115.842 115.700 0.304 0.000 2.756 172 S HA 0.167 4.636 4.470 -0.001 0.000 0.303 172 S C -1.240 173.459 174.600 0.165 0.000 1.135 172 S CA -0.633 57.687 58.200 0.200 0.000 1.066 172 S CB 0.245 63.519 63.200 0.123 0.000 1.008 172 S HN 0.180 nan 8.310 nan 0.000 0.482 173 Y N 6.939 127.285 120.300 0.077 0.000 2.721 173 Y HA 0.208 4.758 4.550 -0.000 0.000 0.329 173 Y C -1.467 174.344 175.900 -0.148 0.000 1.211 173 Y CA -0.843 57.252 58.100 -0.009 0.000 1.512 173 Y CB 0.465 38.944 38.460 0.031 0.000 1.249 173 Y HN 0.512 nan 8.280 nan 0.000 0.549 174 P HA 0.193 nan 4.420 nan 0.000 0.274 174 P C -1.140 175.944 177.300 -0.360 0.000 1.237 174 P CA -0.306 62.431 63.100 -0.606 0.000 0.793 174 P CB 1.392 32.545 31.700 -0.912 0.000 0.977 175 S N 0.000 115.573 115.700 -0.212 0.000 0.000 175 S HA 0.000 4.469 4.470 -0.001 0.000 0.000 175 S CA 0.000 58.139 58.200 -0.101 0.000 0.000 175 S CB 0.000 63.177 63.200 -0.039 0.000 0.000 175 S HN 0.000 nan 8.310 nan 0.000 0.000